11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H27N3O3 — CID 3818132

IUPAC11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccccc1NCC(O)CN1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H27N3O3/c1-27-20-7-3-2-5-18(20)22-10-17(25)14-23-11-15-9-16(13-23)19-6-4-8-21(26)24(19)12-15/h2-8,15-17,22,25H,9-14H2,1H3
InChIKeyWNPDCBLIYPCVOV-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.75
Rot. Bonds6

About 11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 3818132) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID3818132
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccccc1NCC(O)CN1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H27N3O3/c1-27-20-7-3-2-5-18(20)22-10-17(25)14-23-11-15-9-16(13-23)19-6-4-8-21(26)24(19)12-15/h2-8,15-17,22,25H,9-14H2,1H3
InChIKeyWNPDCBLIYPCVOV-UHFFFAOYSA-N
XLogP1.75
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_alk_E(1)', 'substructure': 'N/A'}

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Related Compounds

(1S)-11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664856
(1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6351729
(1R,9S)-11-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95369759
(1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98538712
(1R,9R)-11-[(2S)-3-chloro-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6941987
(1R,9R)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 6545115
(1R,9S)-11-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907306
(1S,9R)-11-(3-ethoxy-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163355762
(1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98135566
(1S)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157031
(1S,9R)-11-[(3R)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163008891
(1R,9R)-11-(2-hydroxy-3-indol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135640895

Frequently Asked Questions

What is the IUPAC name of 11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 3818132) is 11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccccc1NCC(O)CN1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of 11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WNPDCBLIYPCVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-27-20-7-3-2-5-18(20)22-10-17(25)14-23-11-15-9-16(13-23)19-6-4-8-21(26)24(19)12-15/h2-8,15-17,22,25H,9-14H2,1H3.
What are the key properties of 11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 369.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 3818132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).